ethyl (2Z)-2-(1-bromoethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate

C28H26BrN3O3S — CID 88629408

About ethyl (2Z)-2-(1-bromoethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate

ethyl (2Z)-2-(1-bromoethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 88629408) has the molecular formula C28H26BrN3O3S and a molecular weight of 564.51 g/mol. Its IUPAC name is ethyl (2Z)-2-(1-bromoethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-(1-bromoethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
• PubChem CID: 88629408
• Molecular Formula: C28H26BrN3O3S
• Molecular Weight: 564.51 g/mol
• Exact Mass: 563.09
• IUPAC Name: ethyl (2Z)-2-(1-bromoethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)/C(=N\OC(C)Br)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C28H26BrN3O3S/c1-3-34-26(33)25(32-35-20(2)29)24-19-36-27(30-24)31-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-20H,3H2,1-2H3,(H,30,31)/b32-25-
• InChIKey: DZTZYOJZRMAPRM-MKCFTUBBSA-N
• XLogP: 6.57
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.51
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(1-bromoethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl (2Z)-2-(1-bromoethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (CID 88629408) is ethyl (2Z)-2-(1-bromoethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl (2Z)-2-(1-bromoethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl (2Z)-2-(1-bromoethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)/C(=N\OC(C)Br)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of ethyl (2Z)-2-(1-bromoethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The InChIKey is DZTZYOJZRMAPRM-MKCFTUBBSA-N. The full InChI is InChI=1S/C28H26BrN3O3S/c1-3-34-26(33)25(32-35-20(2)29)24-19-36-27(30-24)31-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-20H,3H2,1-2H3,(H,30,31)/b32-25-.

What are the key properties of ethyl (2Z)-2-(1-bromoethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

ethyl (2Z)-2-(1-bromoethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 564.51 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-(1-bromoethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 88629408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).